6R39

T. brucei FPPS in complex with 1-(carboxymethyl)-1H-benzo[g]indole-2-carboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-30
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.000010
Spacegroup name	P 61 2 2
Unit cell lengths	61.336, 61.336, 340.077
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	14.960 - 2.600
R-factor	0.235
Rwork	0.234
R-free	0.25710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ryp
RMSD bond length	0.010
RMSD bond angle	1.030
Data reduction software	XDS (20180126)
Data scaling software	Aimless (0.7.2)
Phasing software	PHASER (2.8.2)
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.119	2.596
High resolution limit [Å]	2.552	2.552
Rmerge	0.148	7.207
Rmeas	0.152	7.399
Rpim	0.036	1.658
Number of reflections	13351	629
<I/σ(I)>	14.4	0.5
Completeness [%]	100.0	100
Redundancy	18.3	19.6
CC(1/2)	1.000	0.539

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.12 M Cesium chloride, 12 %w/v PEG 3350, 12 % v/v DMSO